MMsINC Database Search


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MMsINC code: MMs00714824

Type: Neutral
Formula: C₂₁H₂₂N₂O₆

SMILES:

O1c2cc(ccc2OC1)CNC(=O)CCCC(=O)NCc1cc2OCOc2cc1

InChI:

InChI=1/C21H22N2O6/c24-20(22-10-14-4-6-16-18(8-14)28-12-26-16)2-1-3-21(25)23-11-15-5-7-17-19(9-15)29-13-27-17/h4-9H,1-3,10-13H2,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.303 kcal/mol

Physical Properties
Molecular Weight: 398.415 g/mol	logS: -3.34729	SlogP: 2.7797	Reactive groups: 0

Topological Properties
Globularity: 0.0329848	Sterimol/B1: 2.52102	Sterimol/B2: 3.93509	Sterimol/B3: 4.09753
Sterimol/B4: 5.68049	Sterimol/L: 24.21

Surface and Volume Properties
Accessible surface: 713.097	Positive charged surface: 495.402	Negative charged surface: 217.694	Volume: 362.5
Hydrophobic surface: 497.308	Hydrophilic surface: 215.789

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.